(2,5-diacetyloxy-3-chlorophenyl)methyl acetate

C13H13ClO6 — CID 593738

IUPAC(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
SMILESCC(=O)OCc1cc(OC(C)=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C13H13ClO6/c1-7(15)18-6-10-4-11(19-8(2)16)5-12(14)13(10)20-9(3)17/h4-5H,6H2,1-3H3
InChIKeyBDGLFOHDEIQFCM-UHFFFAOYSA-N
MW300.69 g/mol
LogP2.25
Rot. Bonds4

About (2,5-diacetyloxy-3-chlorophenyl)methyl acetate

(2,5-diacetyloxy-3-chlorophenyl)methyl acetate (PubChem CID 593738) has the molecular formula C13H13ClO6 and a molecular weight of 300.69 g/mol. Its IUPAC name is (2,5-diacetyloxy-3-chlorophenyl)methyl acetate.

Molecular Properties

Compound Name(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
PubChem CID593738
Molecular FormulaC13H13ClO6
Molecular Weight300.69 g/mol
Exact Mass300.04
IUPAC Name(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
SMILESCC(=O)OCc1cc(OC(C)=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C13H13ClO6/c1-7(15)18-6-10-4-11(19-8(2)16)5-12(14)13(10)20-9(3)17/h4-5H,6H2,1-3H3
InChIKeyBDGLFOHDEIQFCM-UHFFFAOYSA-N
XLogP2.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-diacetyloxy-3-chlorophenyl)methyl acetate?
The IUPAC name of (2,5-diacetyloxy-3-chlorophenyl)methyl acetate (CID 593738) is (2,5-diacetyloxy-3-chlorophenyl)methyl acetate.
What is the SMILES notation for (2,5-diacetyloxy-3-chlorophenyl)methyl acetate?
The canonical SMILES for (2,5-diacetyloxy-3-chlorophenyl)methyl acetate is CC(=O)OCc1cc(OC(C)=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of (2,5-diacetyloxy-3-chlorophenyl)methyl acetate?
The InChIKey is BDGLFOHDEIQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO6/c1-7(15)18-6-10-4-11(19-8(2)16)5-12(14)13(10)20-9(3)17/h4-5H,6H2,1-3H3.
What are the key properties of (2,5-diacetyloxy-3-chlorophenyl)methyl acetate?
(2,5-diacetyloxy-3-chlorophenyl)methyl acetate has a molecular weight of 300.69 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diacetyloxy-3-chlorophenyl)methyl acetate is sourced from PubChem (CID 593738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).